N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide

C19H21FN2O3S2 — CID 66907550

IUPACN-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccnc(F)c1)c1sc2ccccc2c1C(C)(C)O
InChIInChI=1S/C19H21FN2O3S2/c1-4-27(24,25)22(12-13-9-10-21-16(20)11-13)18-17(19(2,3)23)14-7-5-6-8-15(14)26-18/h5-11,23H,4,12H2,1-3H3
InChIKeyJVVMVBQSFUYBBJ-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.02
Rot. Bonds6

About N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide

N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide (PubChem CID 66907550) has the molecular formula C19H21FN2O3S2 and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide
PubChem CID66907550
Molecular FormulaC19H21FN2O3S2
Molecular Weight408.52 g/mol
Exact Mass408.10
IUPAC NameN-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(Cc1ccnc(F)c1)c1sc2ccccc2c1C(C)(C)O
InChIInChI=1S/C19H21FN2O3S2/c1-4-27(24,25)22(12-13-9-10-21-16(20)11-13)18-17(19(2,3)23)14-7-5-6-8-15(14)26-18/h5-11,23H,4,12H2,1-3H3
InChIKeyJVVMVBQSFUYBBJ-UHFFFAOYSA-N
XLogP4.02
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
The IUPAC name of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide (CID 66907550) is N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
The canonical SMILES for N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide is CCS(=O)(=O)N(Cc1ccnc(F)c1)c1sc2ccccc2c1C(C)(C)O.
What is the InChIKey of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
The InChIKey is JVVMVBQSFUYBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S2/c1-4-27(24,25)22(12-13-9-10-21-16(20)11-13)18-17(19(2,3)23)14-7-5-6-8-15(14)26-18/h5-11,23H,4,12H2,1-3H3.
What are the key properties of N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide?
N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide has a molecular weight of 408.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide is sourced from PubChem (CID 66907550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).